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IBS-ZINC02294907

 MMsINC code: MMs01826010
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([O-])C1(CC12CC2(C)C1CC1)C
InChI:   InChI=1/C11H16O2/c1-9(7-3-4-7)5-11(9)6-10(11,2)8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1/t9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=39.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.2447  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320175  Sterimol/B1: 2.30201  Sterimol/B2: 3.89586  Sterimol/B3: 4.09983
  Sterimol/B4: 6.20213  Sterimol/L: 10.3554 
 
 Surface and Volume Properties
  Accessible surface: 379.009  Positive charged surface: 234.346  Negative charged surface: 144.663  Volume: 190.75
  Hydrophobic surface: 258.621  Hydrophilic surface: 120.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01826009
IBS-ZINC02294907